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QYC : Summary
Code
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QYC
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One-letter code
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X
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Molecule name
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(1R,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
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Systematic names
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Formula
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C21 H21 N3 O5
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Formal charge
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0
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Molecular weight
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395.409 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(NC1CC1)Nc1ccc(cc1)C(=O)NC1c2cccc(O)c2CC1C(=O)O |
SMILES
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CACTVS |
3.385 |
OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(cc3)NC(=O)NC4CC4)C(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
OC(=O)[C@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc2c(c(c1)O)C[C@@H]([C@H]2NC(=O)c3ccc(cc3)NC(=O)NC4CC4)C(=O)O |
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IUPAC InChI | InChI=1S/C21H21N3O5/c25-17-3-1-2-14-15(17)10-16(20(27)28)18(14)24-19(26)11-4-6-12(7-5-11)22-21(29)23-13-8-9-13/h1-7,13,16,18,25H,8-10H2,(H,24,26)(H,27,28)(H2,22,23,29)/t16-,18-/m0/s1 |
IUPAC InChI key | HULQKGAWTDMSSA-WMZOPIPTSA-N |
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wwPDB Information |
Atom count
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50 (29 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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2022-06-14
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Last modified at
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2022-07-01
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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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