BioLiP

PDB

BioLiP

PDB CCD ID:

4I5

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.370	NC(=O)[C@H]1CCCCc2c1[nH]c3ccc(Cl)cc23
OpenEye OEToolkits 1.7.6	c1cc2c(cc1Cl)c3c([nH]2)C(CCCC3)C(=O)N
OpenEye OEToolkits 1.7.6	c1cc2c(cc1Cl)c3c([nH]2)[C@H](CCCC3)C(=O)N
CACTVS 3.370	NC(=O)[CH]1CCCCc2c1[nH]c3ccc(Cl)cc23
ACDLabs 12.01	Clc2cc1c3c(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, Lydia 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).