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UTY

Summary

Name:	3-[(6-{2-[(3R)-4-(hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl}-2,2-dimethyl-3-oxo-2,3-dihydro-1H-indol-1-yl)methyl]pyridine-2-carbonitrile
Formula:	C28 H29 N7 O3
Formal charge:	0
Formula weight:	511.575 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[(6-{2-[(3R)-4-(hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl}-2,2-dimethyl-3-oxo-2,3-dihydro-1H-indol-1-yl)methyl]pyridine-2-carbonitrile
OpenEye OEToolkits	2.0.7	3-[[2,2-dimethyl-6-[2-[(3~{R})-3-methyl-4-(2-oxidanylethanoyl)piperazin-1-yl]pyrimidin-5-yl]-3-oxidanylidene-indol-1-yl]methyl]pyridine-2-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N5(CCN(c1ncc(cn1)c3ccc2C(=O)C(C)(N(c2c3)Cc4cccnc4C#N)C)CC5C)C(CO)=O
InChI	InChI	1.03	InChI=1S/C28H29N7O3/c1-18-15-33(9-10-34(18)25(37)17-36)27-31-13-21(14-32-27)19-6-7-22-24(11-19)35(28(2,3)26(22)38)16-20-5-4-8-30-23(20)12-29/h4-8,11,13-14,18,36H,9-10,15-17H2,1-3H3/t18-/m1/s1
InChIKey	InChI	1.03	BTHCNWXORDNTOR-GOSISDBHSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1CN(CCN1C(=O)CO)c2ncc(cn2)c3ccc4C(=O)C(C)(C)N(Cc5cccnc5C#N)c4c3
SMILES	CACTVS	3.385	C[CH]1CN(CCN1C(=O)CO)c2ncc(cn2)c3ccc4C(=O)C(C)(C)N(Cc5cccnc5C#N)c4c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]1CN(CCN1C(=O)CO)c2ncc(cn2)c3ccc4c(c3)N(C(C4=O)(C)C)Cc5cccnc5C#N
SMILES	OpenEye OEToolkits	2.0.7	CC1CN(CCN1C(=O)CO)c2ncc(cn2)c3ccc4c(c3)N(C(C4=O)(C)C)Cc5cccnc5C#N

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