BioLiP

PDB

BioLiP

PDB CCD ID:

736

Number of entries in BioLiP:

Chemical formula:

C24 H29 Cl N4 O2 S

InChI:

InChI=1S/C24H29ClN4O2S/c1-32(30,31)29-11-6-17(7-12-29)23-20-5-4-19(25)16-21(20)22(28-13-9-26-10-14-28)15-18-3-2-8-27-24(18)23/h2-5,8,15-17,23,26H,6-7,9-14H2,1H3/t23-/m0/s1

InChIKey:

ZMGCFGGMTCMSDP-QHCPKHFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CS(=O)(=O)N1CCC(CC1)[C@H]2c3ccc(cc3C(=Cc4c2nccc4)N5CCNCC5)Cl
CACTVS 3.341	C[S](=O)(=O)N1CCC(CC1)[C@H]2c3ccc(Cl)cc3C(=Cc4cccnc24)N5CCNCC5
CACTVS 3.341	C[S](=O)(=O)N1CCC(CC1)[CH]2c3ccc(Cl)cc3C(=Cc4cccnc24)N5CCNCC5
ACDLabs 10.04	O=S(=O)(N5CCC(C4c1ccc(Cl)cc1C(N2CCNCC2)=Cc3cccnc34)CC5)C
OpenEye OEToolkits 1.5.0	CS(=O)(=O)N1CCC(CC1)C2c3ccc(cc3C(=Cc4c2nccc4)N5CCNCC5)Cl

Name:

(11S)-8-CHLORO-11-[1-(METHYLSULFONYL)PIPERIDIN-4-YL]-6-PIPERAZIN-1-YL-11H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDINE

ChEMBL:

CHEMBL372164

DrugBank:

DB07216

ZINC:

ZINC000028568886

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).