BioLiP

PDB

BioLiP

PDB CCD ID:

N00

Number of entries in BioLiP:

Chemical formula:

C16 H14 Cl N O2

InChI:

InChI=1S/C16H14ClNO2/c1-8-11(9(2)16(19)20)4-5-12-13-7-10(17)3-6-14(13)18-15(8)12/h3-7,9,18H,1-2H3,(H,19,20)/t9-/m1/s1

InChIKey:

ISYVWNKBJIDJSU-SECBINFHSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)C(C)c1ccc2c3cc(Cl)ccc3[NH]c2c1C
CACTVS 3.385	C[C@@H](C(O)=O)c1ccc2c([nH]c3ccc(Cl)cc23)c1C
OpenEye OEToolkits 2.0.7	Cc1c(ccc2c1[nH]c3c2cc(cc3)Cl)C(C)C(=O)O
OpenEye OEToolkits 2.0.7	Cc1c(ccc2c1[nH]c3c2cc(cc3)Cl)[C@@H](C)C(=O)O
CACTVS 3.385	C[CH](C(O)=O)c1ccc2c([nH]c3ccc(Cl)cc23)c1C

Name:

(2R)-2-(6-chloro-1-methyl-9H-carbazol-2-yl)propanoic acid

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).