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1JY : Summary
Code
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1JY
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One-letter code
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X
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Molecule name
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N-(4-{[(6S)-2-(hydroxymethyl)-4-oxo-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}benzoyl)-L-gamma-glutamyl-D-glutamic acid
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Systematic names
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Formula
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C32 H33 N5 O10
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Formal charge
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0
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Molecular weight
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647.632 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)N(CC#C)C4c3c(cc2c(C(=O)N=C(N2)CO)c3)CC4)CCC(=O)O |
SMILES
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CACTVS |
3.370 |
OCC1=NC(=O)c2cc3[CH](CCc3cc2N1)N(CC#C)c4ccc(cc4)C(=O)N[CH](CCC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.7.6 |
C#CCN(c1ccc(cc1)C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C2CCc3c2cc4c(c3)NC(=NC4=O)CO |
Canonical SMILES
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CACTVS |
3.370 |
OCC1=NC(=O)c2cc3[C@H](CCc3cc2N1)N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
C#CCN(c1ccc(cc1)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)[C@H]2CCc3c2cc4c(c3)NC(=NC4=O)CO |
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IUPAC InChI | InChI=1S/C32H33N5O10/c1-2-13-37(25-10-5-18-14-24-21(15-20(18)25)30(43)36-26(16-38)33-24)19-6-3-17(4-7-19)29(42)35-23(32(46)47)8-11-27(39)34-22(31(44)45)9-12-28(40)41/h1,3-4,6-7,14-15,22-23,25,38H,5,8-13,16H2,(H,34,39)(H,35,42)(H,40,41)(H,44,45)(H,46,47)(H,33,36,43)/t22-,23+,25+/m1/s1 |
IUPAC InChI key | NVHRBQOZEMFKLD-CUYJMHBOSA-N |
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wwPDB Information |
Atom count
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80 (47 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2013-02-22
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Last modified at
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2013-12-20
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Status
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Released
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Obsoleted
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Not Assigned
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