BioLiP

PDB

BioLiP

PDB CCD ID:

65P

Number of entries in BioLiP:

Chemical formula:

C31 H32 F2 N2 O4

InChI:

InChI=1S/C31H32F2N2O4/c1-17-20-7-6-14-38-25(20)11-9-21(17)27-22-12-13-35(16-19-8-10-23(32)24(33)15-19)29(22)34-18(2)26(27)28(30(36)37)39-31(3,4)5/h8-13,15,28H,6-7,14,16H2,1-5H3,(H,36,37)/t28-/m0/s1

InChIKey:

FCHYUVWFDGOTFV-NDEPHWFRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1nc2n(Cc3ccc(F)c(F)c3)ccc2c(c4ccc5OCCCc5c4C)c1[C@H](OC(C)(C)C)C(O)=O
OpenEye OEToolkits 2.0.4	Cc1c(ccc2c1CCCO2)c3c4ccn(c4nc(c3[C@@H](C(=O)O)OC(C)(C)C)C)Cc5ccc(c(c5)F)F
OpenEye OEToolkits 2.0.4	Cc1c(ccc2c1CCCO2)c3c4ccn(c4nc(c3C(C(=O)O)OC(C)(C)C)C)Cc5ccc(c(c5)F)F
CACTVS 3.385	Cc1nc2n(Cc3ccc(F)c(F)c3)ccc2c(c4ccc5OCCCc5c4C)c1[CH](OC(C)(C)C)C(O)=O
ACDLabs 12.01	c1cc(F)c(cc1Cn3c2nc(C)c(c(c2cc3)c5ccc4OCCCc4c5C)C(OC(C)(C)C)C(=O)O)F

Name:

(2S)-tert-butoxy[1-(3,4-difluorobenzyl)-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetic acid

ZINC:

ZINC000207550478

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).