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Summary Geometry Related PDB entries

M1R

Summary

Name:	1-{4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one
Formula:	C30 H38 N6 O2
Formal charge:	0
Formula weight:	514.662 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-{4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one
OpenEye OEToolkits	2.0.7	1-[4-[2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c5(N2Cc3nc(nc(N1CCN(CC1)C(CC)=O)c3CC2)OCC4N(C)CCC4)cccc6c5cccc6
InChI	InChI	1.03	InChI=1S/C30H38N6O2/c1-3-28(37)34-16-18-35(19-17-34)29-25-13-15-36(27-12-6-9-22-8-4-5-11-24(22)27)20-26(25)31-30(32-29)38-21-23-10-7-14-33(23)2/h4-6,8-9,11-12,23H,3,7,10,13-21H2,1-2H3/t23-/m0/s1
InChIKey	InChI	1.03	PCPBPWDPZNCVFV-QHCPKHFHSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CCN(CC1)c2nc(OC[C@@H]3CCCN3C)nc4CN(CCc24)c5cccc6ccccc56
SMILES	CACTVS	3.385	CCC(=O)N1CCN(CC1)c2nc(OC[CH]3CCCN3C)nc4CN(CCc24)c5cccc6ccccc56
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)N1CCN(CC1)c2c3c(nc(n2)OC[C@@H]4CCCN4C)CN(CC3)c5cccc6c5cccc6
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N1CCN(CC1)c2c3c(nc(n2)OCC4CCCN4C)CN(CC3)c5cccc6c5cccc6

222624

数据于2024-07-17公开中

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