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BioLiP Library

PDB CCD ID: 4VJ
Number of entries in BioLiP: 1
Chemical formula: C25 H28 Cl N5 O3
InChI: InChI=1S/C25H28ClN5O3/c26-18-4-1-3-16(11-18)23(15-32)31-10-2-9-30-14-17(12-22(30)24(31)34)21-7-8-27-25(29-21)28-19-5-6-20(33)13-19/h1,3-4,7-8,11-12,14,19-20,23,32-33H,2,5-6,9-10,13,15H2,(H,27,28,29)/t19-,20+,23+/m0/s1
InChIKey: ZQJZOIMPHMQLOK-MIZPHKNDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(cc(c1)Cl)[C@@H](CO)N2CCCn3cc(cc3C2=O)c4ccnc(n4)N[C@H]5CC[C@H](C5)O
CACTVS 3.385OC[CH](N1CCCn2cc(cc2C1=O)c3ccnc(N[CH]4CC[CH](O)C4)n3)c5cccc(Cl)c5
OpenEye OEToolkits 1.9.2c1cc(cc(c1)Cl)C(CO)N2CCCn3cc(cc3C2=O)c4ccnc(n4)NC5CCC(C5)O
ACDLabs 12.01O=C4N(CCCn3cc(c2nc(NC1CCC(C1)O)ncc2)cc34)C(CO)c5cc(ccc5)Cl
CACTVS 3.385OC[C@@H](N1CCCn2cc(cc2C1=O)c3ccnc(N[C@H]4CC[C@@H](O)C4)n3)c5cccc(Cl)c5
Name:2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-(2-{[(1S,3R)-3-hydroxycyclopentyl]amino}pyrimidin-4-yl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-1-one
ChEMBL: CHEMBL3608461
ZINC: ZINC000263621354
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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