BioLiP

PDB

BioLiP

PDB CCD ID:

A1BI6

Number of entries in BioLiP:

Chemical formula:

C14 H13 Cl2 N O

InChI:

InChI=1S/C14H13Cl2NO/c15-9-2-1-3-10(16)12(9)13-11-7-4-5-8(6-7)14(11)18-17-13/h1-3,7-8,11,14H,4-6H2/t7-,8+,11-,14-/m0/s1

InChIKey:

NBXVMFMMTKYFQP-CHKXNQEOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1cccc(Cl)c1C2=NO[CH]3[CH]4CC[CH](C4)[CH]23
OpenEye OEToolkits 3.1.0.0	c1cc(c(c(c1)Cl)C2=NO[C@@H]3[C@H]2[C@H]4CC[C@@H]3C4)Cl
CACTVS 3.385	Clc1cccc(Cl)c1C2=NO[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]23
ACDLabs 14.52	Clc1cccc(Cl)c1C1=NOC2C3CC(CC3)C21
OpenEye OEToolkits 3.1.0.0	c1cc(c(c(c1)Cl)C2=NOC3C2C4CCC3C4)Cl

Name:

(3aS,4S,7R,7aS)-3-(2,6-dichlorophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-methano-1,2-benzoxazole

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).