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CCR : Summary
Code
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CCR
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One-letter code
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X
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Molecule name
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[N-[N-(4-METHOXY-2,3,6-TRIMETHYLPHENYLSULFONYL)-L-ASPARTYL]-D-(4-AMIDINO-PHENYLALANYL)]-PIPERIDINE
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Systematic names
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Formula
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C29 H39 N5 O7 S
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Formal charge
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0
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Molecular weight
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601.714 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(N1CCCCC1)C(NC(=O)C(NS(=O)(=O)c2c(c(c(OC)cc2C)C)C)CC(=O)O)Cc3ccc(C(=[N@H])N)cc3 |
SMILES
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CACTVS |
3.370 |
COc1cc(C)c(c(C)c1C)[S](=O)(=O)N[CH](CC(O)=O)C(=O)N[CH](Cc2ccc(cc2)C(N)=N)C(=O)N3CCCCC3 |
SMILES
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OpenEye OEToolkits |
1.7.0 |
Cc1cc(c(c(c1S(=O)(=O)NC(CC(=O)O)C(=O)NC(Cc2ccc(cc2)C(=N)N)C(=O)N3CCCCC3)C)C)OC |
Canonical SMILES
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CACTVS |
3.370 |
COc1cc(C)c(c(C)c1C)[S](=O)(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](Cc2ccc(cc2)C(N)=N)C(=O)N3CCCCC3 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
Cc1cc(c(c(c1S(=O)(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccc(cc2)C(=N)N)C(=O)N3CCCCC3)C)C)OC |
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IUPAC InChI | InChI=1S/C29H39N5O7S/c1-17-14-24(41-4)18(2)19(3)26(17)42(39,40)33-22(16-25(35)36)28(37)32-23(29(38)34-12-6-5-7-13-34)15-20-8-10-21(11-9-20)27(30)31/h8-11,14,22-23,33H,5-7,12-13,15-16H2,1-4H3,(H3,30,31)(H,32,37)(H,35,36)/t22-,23+/m0/s1 |
IUPAC InChI key | ZOXOKTJHZSUHRJ-XZOQPEGZSA-N |
Has sub-components |
02B
,
ASP
,
APH
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wwPDB Information |
Atom count
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81 (42 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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peptide-like
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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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2001-10-23
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Last modified at
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2020-06-17
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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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