BioLiP

PDB

BioLiP

PDB CCD ID:

A1BI8

Number of entries in BioLiP:

Chemical formula:

C29 H29 Cl N2 O5

InChI:

InChI=1S/C29H29ClN2O5/c1-17-12-20(36-16-21-15-32(3)24-6-4-5-7-25(24)37-21)13-18(2)26(17)27(33)31-19-8-9-23(30)22(14-19)29(10-11-29)28(34)35/h4-9,12-14,21H,10-11,15-16H2,1-3H3,(H,31,33)(H,34,35)/t21-/m0/s1

InChIKey:

SFYMNHDVJCEATP-NRFANRHFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C[C@@H](COc2cc(C)c(c(C)c2)C(=O)Nc3ccc(Cl)c(c3)C4(CC4)C(O)=O)Oc5ccccc15
ACDLabs 14.52	O=C(O)C1(CC1)c1cc(ccc1Cl)NC(=O)c1c(C)cc(cc1C)OCC1CN(C)c2ccccc2O1
OpenEye OEToolkits 3.1.0.0	Cc1cc(cc(c1C(=O)Nc2ccc(c(c2)C3(CC3)C(=O)O)Cl)C)OCC4CN(c5ccccc5O4)C
OpenEye OEToolkits 3.1.0.0	Cc1cc(cc(c1C(=O)Nc2ccc(c(c2)C3(CC3)C(=O)O)Cl)C)OC[C@@H]4CN(c5ccccc5O4)C
CACTVS 3.385	CN1C[CH](COc2cc(C)c(c(C)c2)C(=O)Nc3ccc(Cl)c(c3)C4(CC4)C(O)=O)Oc5ccccc15

Name:

1-[2-chloro-5-(2,6-dimethyl-4-{[(2S)-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methoxy}benzamido)phenyl]cyclopropane-1-carboxylic 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).