BioLiP

PDB

BioLiP

PDB CCD ID:

RJK

Number of entries in BioLiP:

Chemical formula:

C20 H19 Br Cl N5 O2

InChI:

InChI=1S/C20H19BrClN5O2/c21-14-1-4-19-13(5-14)6-16(11-29-19)26-20(28)25-15-2-3-18(17(22)7-15)27-10-12(8-23)9-24-27/h1-5,7,9-10,16H,6,8,11,23H2,(H2,25,26,28)/t16-/m1/s1

InChIKey:

DHIWXRKMNHPISE-MRXNPFEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1NC(=O)NC2Cc3cc(ccc3OC2)Br)Cl)n4cc(cn4)CN
OpenEye OEToolkits 2.0.7	c1cc(c(cc1NC(=O)N[C@@H]2Cc3cc(ccc3OC2)Br)Cl)n4cc(cn4)CN
CACTVS 3.385	NCc1cnn(c1)c2ccc(NC(=O)N[CH]3COc4ccc(Br)cc4C3)cc2Cl
CACTVS 3.385	NCc1cnn(c1)c2ccc(NC(=O)N[C@H]3COc4ccc(Br)cc4C3)cc2Cl

Name:

1-[4-[4-(aminomethyl)pyrazol-1-yl]-3-chloranyl-phenyl]-3-[(3~{R})-6-bromanyl-3,4-dihydro-2~{H}-chromen-3-yl]urea

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).