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BioLiP

PDB CCD ID: 4I5
Number of entries in BioLiP: 6
Chemical formula: C14 H15 Cl N2 O
InChI: InChI=1S/C14H15ClN2O/c15-8-5-6-12-11(7-8)9-3-1-2-4-10(14(16)18)13(9)17-12/h5-7,10,17H,1-4H2,(H2,16,18)/t10-/m0/s1
InChIKey: ABIVOOWWGYJNLV-JTQLQIEISA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NC(=O)[C@H]1CCCCc2c1[nH]c3ccc(Cl)cc23
OpenEye OEToolkits 1.7.6c1cc2c(cc1Cl)c3c([nH]2)C(CCCC3)C(=O)N
OpenEye OEToolkits 1.7.6c1cc2c(cc1Cl)c3c([nH]2)[C@H](CCCC3)C(=O)N
CACTVS 3.370NC(=O)[CH]1CCCCc2c1[nH]c3ccc(Cl)cc23
ACDLabs 12.01Clc2cc1c3c(nc1cc2)C(C(=O)N)CCCC3
Name:(6S)-2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-6-carboxamide
ChEMBL: CHEMBL198609
ZINC: ZINC000000499303
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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