BioLiP

PDB

BioLiP

PDB CCD ID:

VHS

Number of entries in BioLiP:

Chemical formula:

C21 H22 Cl2 F N5 O

InChI:

InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m0/s1

InChIKey:

KTEIFNKAUNYNJU-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H](Oc1cc(cnc1N)c2cnn(c2)C3CCNCC3)c4c(Cl)ccc(F)c4Cl
CACTVS 3.385	C[CH](Oc1cc(cnc1N)c2cnn(c2)C3CCNCC3)c4c(Cl)ccc(F)c4Cl
OpenEye OEToolkits 1.7.6	CC(c1c(ccc(c1Cl)F)Cl)Oc2cc(cnc2N)c3cnn(c3)C4CCNCC4
ACDLabs 12.01	Clc1ccc(F)c(Cl)c1C(Oc4cc(c2cn(nc2)C3CCNCC3)cnc4N)C
OpenEye OEToolkits 1.7.6	C[C@@H](c1c(ccc(c1Cl)F)Cl)Oc2cc(cnc2N)c3cnn(c3)C4CCNCC4

Name:

3-[(1S)-1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHOXY]-5-(1-PIPERIDIN-4-YLPYRAZOL-4-YL)PYRIDIN-2-AMINE;
S-CRIZOTINIB

ChEMBL:

CHEMBL1825141

ZINC:

ZINC000035902488

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).