38Z

(3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide

Created:	2014-07-09
Last modified:	2014-07-23

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6 entries where 38Z is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	77
Chiral Atom Count	1
Bond Count	83
Aromatic Bond Count	28

2D diagram of 38Z

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Chemical Component Summary
Name	(3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide
Systematic Name (OpenEye OEToolkits)	(3R)-1-[2-oxidanylidene-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-2H-indazol-5-yl)pyrrolidine-3-carboxamide
Formula	C₃₃ H₃₃ N₉ O₂
Molecular Weight	587.674
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N3CCN(c2ccc(c1ncccn1)cc2)CC3)CN7CCC(C(=O)Nc5cc6c(c4ccncc4)nnc6cc5)C7
SMILES	CACTVS	3.385	O=C(CN1CC[CH](C1)C(=O)Nc2ccc3n[nH]c(c4ccncc4)c3c2)N5CCN(CC5)c6ccc(cc6)c7ncccn7
SMILES	OpenEye OEToolkits	1.7.6	c1cnc(nc1)c2ccc(cc2)N3CCN(CC3)C(=O)CN4CCC(C4)C(=O)Nc5ccc6c(c5)c([nH]n6)c7ccncc7
Canonical SMILES	CACTVS	3.385	O=C(CN1CC[C@H](C1)C(=O)Nc2ccc3n[nH]c(c4ccncc4)c3c2)N5CCN(CC5)c6ccc(cc6)c7ncccn7
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cnc(nc1)c2ccc(cc2)N3CCN(CC3)C(=O)CN4CC[C@H](C4)C(=O)Nc5ccc6c(c5)c([nH]n6)c7ccncc7
InChI	InChI	1.03	InChI=1S/C33H33N9O2/c43-30(42-18-16-41(17-19-42)27-5-2-24(3-6-27)32-35-11-1-12-36-32)22-40-15-10-25(21-40)33(44)37-26-4-7-29-28(20-26)31(39-38-29)23-8-13-34-14-9-23/h1-9,11-14,20,25H,10,15-19,21-22H2,(H,37,44)(H,38,39)/t25-/m1/s1
InChIKey	InChI	1.03	HDAJDNHIBCDLQF-RUZDIDTESA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3590107
PubChem	24866313
ChEMBL	CHEMBL3590107

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.