BioLiP

PDB

BioLiP

PDB CCD ID:

1WP

Number of entries in BioLiP:

Chemical formula:

C18 H18 Cl N3 O

InChI:

InChI=1S/C18H18ClN3O/c19-15-9-13(10-21-11-15)12-4-3-5-14(8-12)18-7-2-1-6-16(18)23-17(20)22-18/h3-5,8-11,16H,1-2,6-7H2,(H2,20,22)/t16-,18-/m1/s1

InChIKey:

NVRCQOQFKIFZLP-SJLPKXTDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)C23CCCCC2OC(=N3)N)c4cc(cnc4)Cl
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)[C@]23CCCC[C@H]2OC(=N3)N)c4cc(cnc4)Cl
ACDLabs 12.01	Clc1cc(cnc1)c2cccc(c2)C34N=C(OC4CCCC3)N
CACTVS 3.385	NC1=N[C@]2(CCCC[C@H]2O1)c3cccc(c3)c4cncc(Cl)c4
CACTVS 3.385	NC1=N[C]2(CCCC[CH]2O1)c3cccc(c3)c4cncc(Cl)c4

Name:

(3aR,7aR)-3a-[3-(5-chloropyridin-3-yl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine

ZINC:

ZINC000095920694

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).