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BioLiP

PDB CCD ID: I4A
Number of entries in BioLiP: 1
Chemical formula: C22 H22 N2 O3
InChI: InChI=1S/C22H22N2O3/c23-21(25)15-7-4-6-14(12-15)13-24-19-11-3-1-2-8-16(19)17-9-5-10-18(20(17)24)22(26)27/h4-7,9-10,12H,1-3,8,11,13H2,(H2,23,25)(H,26,27)
InChIKey: GKBQRPKZHUFGOB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(N)c1cc(ccc1)Cn2c4c(c3c2CCCCC3)cccc4C(=O)O
CACTVS 3.341NC(=O)c1cccc(Cn2c3CCCCCc3c4cccc(C(O)=O)c24)c1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)C(=O)N)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCCC3
Name:5-(3-carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid
ChEMBL: CHEMBL516023
DrugBank: DB07945
ZINC: ZINC000003961887
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).
  • 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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