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Summary Geometry Related PDB entries

G09

Summary

Name:	2-[[(3~{R},5~{R})-1-methyl-5-(4-phenylmethoxyphenyl)piperidin-3-yl]amino]-3-prop-2-enyl-5~{H}-pyrrolo[3,2-d]pyrimidin-4-one
Formula:	C28 H31 N5 O2
Formal charge:	0
Formula weight:	469.578 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-[[(3~{R},5~{R})-1-methyl-5-(4-phenylmethoxyphenyl)piperidin-3-yl]amino]-3-prop-2-enyl-5~{H}-pyrrolo[3,2-d]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C28H31N5O2/c1-3-15-33-27(34)26-25(13-14-29-26)31-28(33)30-23-16-22(17-32(2)18-23)21-9-11-24(12-10-21)35-19-20-7-5-4-6-8-20/h3-14,22-23,29H,1,15-19H2,2H3,(H,30,31)/t22-,23+/m0/s1
InChIKey	InChI	1.03	NBDJDKAXIGWAIM-XZOQPEGZSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C[C@@H](C[C@@H](C1)c2ccc(OCc3ccccc3)cc2)NC4=Nc5cc[nH]c5C(=O)N4CC=C
SMILES	CACTVS	3.385	CN1C[CH](C[CH](C1)c2ccc(OCc3ccccc3)cc2)NC4=Nc5cc[nH]c5C(=O)N4CC=C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1C[C@H](C[C@H](C1)NC2=Nc3cc[nH]c3C(=O)N2CC=C)c4ccc(cc4)OCc5ccccc5
SMILES	OpenEye OEToolkits	2.0.7	CN1CC(CC(C1)NC2=Nc3cc[nH]c3C(=O)N2CC=C)c4ccc(cc4)OCc5ccccc5

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