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U36

U36
Name:	2'-O-METHYOXYETHYL-URIDINE-5'-MONOPHOSPHATE
Formula:	C12 H19 N2 O10 P
SMILES:	O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(OCCOC)C2O
InChi:	InChI=1S/C12H19N2O10P/c1-21-4-5-22-10-9(16)7(6-23-25(18,19)20)24-11(10)14-3-2-8(15)13-12(14)17/h2-3,7,9-11,16H,4-6H2,1H3,(H,13,15,17)(H2,18,19,20)/t7-,9-,10-,11-/m1/s1
Definition date:	1999-05-12
Last modified:	2013-02-19
Identifier:	2'-O-(2-methoxyethyl)uridine 5'-(dihydrogen phosphate)

C43

C43
Name:	2'-O-METHYOXYETHYL-CYTIDINE-5'-MONOPHOSPHATE
Formula:	C12 H20 N3 O9 P
SMILES:	O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(OCCOC)C2O
InChi:	InChI=1S/C12H20N3O9P/c1-21-4-5-22-10-9(16)7(6-23-25(18,19)20)24-11(10)15-3-2-8(13)14-12(15)17/h2-3,7,9-11,16H,4-6H2,1H3,(H2,13,14,17)(H2,18,19,20)/t7-,9-,10-,11-/m1/s1
Definition date:	1999-05-12
Last modified:	2013-02-19
Identifier:	2'-O-(2-methoxyethyl)cytidine 5'-(dihydrogen phosphate)

RHB

RHB
Name:	N-[9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium
Formula:	C28 H31 N2 O3
SMILES:	O=C(O)c4ccccc4C=1c3c(OC=2C=1C=C/C(=[N+](/CC)CC)C=2)cc(cc3)N(CC)CC
InChi:	InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-18H,5-8H2,1-4H3/p+1
Definition date:	2012-08-22
Last modified:	2013-02-15
Release date:	2013-02-15
Identifier:	N-[9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium

0U7

0U7
Name:	3-[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride
Formula:	C14 H7 Cl2 F N2 O3 S
SMILES:	FS(=O)(=O)c3cccc(c1nnc(o1)c2cc(Cl)cc(Cl)c2)c3
InChi:	InChI=1S/C14H7Cl2FN2O3S/c15-10-4-9(5-11(16)7-10)14-19-18-13(22-14)8-2-1-3-12(6-8)23(17,20)21/h1-7H
Definition date:	2012-06-15
Last modified:	2013-02-15
Release date:	2013-02-15
Identifier:	3-[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride

0UA

0UA
Name:	3-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride
Formula:	C14 H7 Cl2 F N2 O4 S
SMILES:	FS(=O)(=O)c3cccc(c1nnc(o1)c2cc(Cl)c(O)c(Cl)c2)c3
InChi:	InChI=1S/C14H7Cl2FN2O4S/c15-10-5-8(6-11(16)12(10)20)14-19-18-13(23-14)7-2-1-3-9(4-7)24(17,21)22/h1-6,20H
Definition date:	2012-06-15
Last modified:	2013-02-15
Release date:	2013-02-15
Identifier:	3-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride

0UC

0UC
Name:	4-bromo-3-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride
Formula:	C14 H6 Br Cl2 F N2 O4 S
SMILES:	FS(=O)(=O)c3ccc(Br)c(c1nnc(o1)c2cc(Cl)c(O)c(Cl)c2)c3
InChi:	InChI=1S/C14H6BrCl2FN2O4S/c15-9-2-1-7(25(18,22)23)5-8(9)14-20-19-13(24-14)6-3-10(16)12(21)11(17)4-6/h1-5,21H
Definition date:	2012-06-15
Last modified:	2013-02-15
Release date:	2013-02-15
Identifier:	4-bromo-3-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride

1BI

1BI
Name:	3-cyclohexyl-2-(furan-3-yl)-1-[2-(morpholin-4-yl)-2-oxoethyl]-N-(phenylsulfonyl)-1H-indole-6-carboxamide
Formula:	C31 H33 N3 O6 S
SMILES:	O=C(N1CCOCC1)Cn5c3cc(C(=O)NS(=O)(=O)c2ccccc2)ccc3c(c5c4ccoc4)C6CCCCC6
InChi:	InChI=1S/C31H33N3O6S/c35-28(33-14-17-39-18-15-33)20-34-27-19-23(31(36)32-41(37,38)25-9-5-2-6-10-25)11-12-26(27)29(22-7-3-1-4-8-22)30(34)24-13-16-40-21-24/h2,5-6,9-13,16,19,21-22H,1,3-4,7-8,14-15,17-18,20H2,(H,32,36)
Definition date:	2012-08-21
Last modified:	2013-02-15
Release date:	2013-02-15
Identifier:	3-cyclohexyl-2-(furan-3-yl)-1-[2-(morpholin-4-yl)-2-oxoethyl]-N-(phenylsulfonyl)-1H-indole-6-carboxamide

1H1

1H1
Name:	ethyl (3R)-4-cyano-3-hydroxybutanoate
Formula:	C7 H11 N O3
SMILES:	O=C(OCC)CC(O)CC#N
InChi:	InChI=1S/C7H11NO3/c1-2-11-7(10)5-6(9)3-4-8/h6,9H,2-3,5H2,1H3/t6-/m1/s1
Definition date:	2013-02-01
Last modified:	2013-02-15
Release date:	2013-02-15
Identifier:	ethyl (3R)-4-cyano-3-hydroxybutanoate

1KA

1KA
Name:	(2-hydroxyethoxy)acetaldehyde
Formula:	C4 H8 O3
SMILES:	O=CCOCCO
InChi:	InChI=1S/C4H8O3/c5-1-3-7-4-2-6/h1,6H,2-4H2
Definition date:	2012-12-25
Last modified:	2013-02-15
Release date:	2013-02-15
Identifier:	(2-hydroxyethoxy)acetaldehyde

EGM

EGM
Name:	4-ethylbenzoic acid
Formula:	C9 H10 O2
SMILES:	O=C(O)c1ccc(cc1)CC
InChi:	InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)
Definition date:	2012-04-09
Last modified:	2013-02-15
Release date:	2013-02-15
Identifier:	4-ethylbenzoic acid

AI9

AI9
Name:	[(2R,3S,4S,5E)-5-[[5-azanyl-2,4-bis(oxidanylidene)-1H-pyrimidin-6-yl]imino]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
Formula:	C9 H15 N4 O9 P
SMILES:	O=C1NC(/N=C/C(O)C(O)C(O)COP(=O)(O)O)=C(C(=O)N1)N
InChi:	InChI=1S/C9H15N4O9P/c10-5-7(12-9(18)13-8(5)17)11-1-3(14)6(16)4(15)2-22-23(19,20)21/h1,3-4,6,14-16H,2,10H2,(H2,19,20,21)(H2,12,13,17,18)/b11-1+/t3-,4+,6-/m0/s1
Definition date:	2012-10-05
Last modified:	2013-02-15
Release date:	2013-02-15
Identifier:	(2R,3S,4S,5E)-5-[(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)imino]-2,3,4-trihydroxypentyl dihydrogen phosphate (non-preferred name)

AOF

AOF
Name:	N-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-5-O-phosphono-beta-D-ribofuranosylamine
Formula:	C9 H15 N4 O9 P
SMILES:	O=P(O)(O)OCC2OC(NC=1NC(=O)NC(=O)C=1N)C(O)C2O
InChi:	InChI=1S/C9H15N4O9P/c10-3-6(12-9(17)13-7(3)16)11-8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,10H2,(H2,18,19,20)(H3,11,12,13,16,17)/t2-,4-,5-,8-/m1/s1
Definition date:	2012-08-09
Last modified:	2013-02-15
Release date:	2013-02-15
Identifier:	N-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-5-O-phosphono-beta-D-ribofuranosylamine

IXW

IXW
Name:	ethyl (2S)-oxiran-2-ylacetate
Formula:	C6 H10 O3
SMILES:	O=C(OCC)CC1OC1
InChi:	InChI=1S/C6H10O3/c1-2-8-6(7)3-5-4-9-5/h5H,2-4H2,1H3/t5-/m0/s1
Definition date:	2013-02-01
Last modified:	2013-02-15
Release date:	2013-02-15
Identifier:	ethyl (2S)-oxiran-2-ylacetate

R1Z

R1Z
Name:	Delta-[Ru(bpy)2dppz]2+
Formula:	C38 H26 N8 Ru
SMILES:	n1c3c9c8c4c(c3nc2c1cccc2)cccn4[Ru]7%12(n5ccccc5c6ccccn67)(n8ccc9)n%10ccccc%10c%11ccccn%11%12
InChi:	InChI=1S/C18H10N4.2C10H8N2.Ru/c1-2-8-14-13(7-1)21-17-11-5-3-9-19-15(11)16-12(18(17)22-14)6-4-10-20-16
Definition date:	2012-03-15
Last modified:	2013-02-14
Identifier:	bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)(dipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)ruthenium

SUY

SUY
Name:	(1R,5S,6s)-3-[5-chloro-6-ethyl-2-(pyrimidin-5-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine
Formula:	C17 H18 Cl N7 S
SMILES:	Clc3c2c(nc(Sc1cncnc1)nc2nc3CC)N5CC4C(N)C4C5
InChi:	InChI=1S/C17H18ClN7S/c1-2-11-13(18)12-15(22-11)23-17(26-8-3-20-7-21-4-8)24-16(12)25-5-9-10(6-25)14(9)19/h3-4,7,9-10,14H,2,5-6,19H2,1H3,(H,22,23,24)/t9-,10+,14+
Definition date:	2012-08-21
Last modified:	2013-02-08
Release date:	2013-02-08
Identifier:	(1R,5S,6s)-3-[5-chloro-6-ethyl-2-(pyrimidin-5-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine

QAP

QAP
Name:	2-phenylethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Formula:	C17 H16 O4
SMILES:	O=C(OCCc1ccccc1)C=Cc2cc(O)c(O)cc2
InChi:	InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+
Definition date:	2012-01-13
Last modified:	2013-02-08
Release date:	2013-02-08
Identifier:	2-phenylethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

0HO

0HO
Name:	2,1,3-benzothiadiazole-5-carboxylic acid
Formula:	C7 H4 N2 O2 S
SMILES:	O=C(O)c1ccc2nsnc2c1
InChi:	InChI=1S/C7H4N2O2S/c10-7(11)4-1-2-5-6(3-4)9-12-8-5/h1-3H,(H,10,11)
Definition date:	2012-01-19
Last modified:	2013-02-08
Release date:	2013-02-08
Identifier:	2,1,3-benzothiadiazole-5-carboxylic acid

0LU

0LU
Name:	(2S)-1-(pyrrolidin-1-yl)-3-(9H-thioxanthen-9-yl)propan-2-ol
Formula:	C20 H23 N O S
SMILES:	OC(CN1CCCC1)CC3c4c(Sc2c3cccc2)cccc4
InChi:	InChI=1S/C20H23NOS/c22-15(14-21-11-5-6-12-21)13-18-16-7-1-3-9-19(16)23-20-10-4-2-8-17(18)20/h1-4,7-10,15,18,22H,5-6,11-14H2/t15-/m0/s1
Definition date:	2012-08-16
Last modified:	2013-02-08
Release date:	2013-02-08
Identifier:	(2S)-1-(pyrrolidin-1-yl)-3-(9H-thioxanthen-9-yl)propan-2-ol

0LW

0LW
Name:	(2R)-1-(pyrrolidin-1-yl)-3-(9H-thioxanthen-9-yl)propan-2-ol
Formula:	C20 H23 N O S
SMILES:	OC(CN1CCCC1)CC3c4c(Sc2c3cccc2)cccc4
InChi:	InChI=1S/C20H23NOS/c22-15(14-21-11-5-6-12-21)13-18-16-7-1-3-9-19(16)23-20-10-4-2-8-17(18)20/h1-4,7-10,15,18,22H,5-6,11-14H2/t15-/m1/s1
Definition date:	2012-08-16
Last modified:	2013-02-08
Release date:	2013-02-08
Identifier:	(2R)-1-(pyrrolidin-1-yl)-3-(9H-thioxanthen-9-yl)propan-2-ol

0M2

0M2
Name:	(2R)-1-(3,8-dihydrodibenzo[b,f]pyrrolo[3,4-d]azepin-2(1H)-yl)propan-2-ol
Formula:	C19 H20 N2 O
SMILES:	OC(C)CN4CC2=C(c3c(Nc1ccccc12)cccc3)C4
InChi:	InChI=1S/C19H20N2O/c1-13(22)10-21-11-16-14-6-2-4-8-18(14)20-19-9-5-3-7-15(19)17(16)12-21/h2-9,13,20,22H,10-12H2,1H3/t13-/m1/s1
Definition date:	2012-08-16
Last modified:	2013-02-08
Release date:	2013-02-08
Identifier:	(2R)-1-(3,8-dihydrodibenzo[b,f]pyrrolo[3,4-d]azepin-2(1H)-yl)propan-2-ol

0M3

0M3
Name:	(3S,5R)-N-(2,2-diphenylethyl)-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide
Formula:	C27 H31 N3 O3 S
SMILES:	O=S(=O)(NC3CC(C(=O)NCC(c1ccccc1)c2ccccc2)CNC3)c4ccc(cc4)C
InChi:	InChI=1S/C27H31N3O3S/c1-20-12-14-25(15-13-20)34(32,33)30-24-16-23(17-28-18-24)27(31)29-19-26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,23-24,26,28,30H,16-19H2,1H3,(H,29,31)/t23-,24+/m0/s1
Definition date:	2012-08-16
Last modified:	2013-02-08
Release date:	2013-02-08
Identifier:	(3S,5R)-N-(2,2-diphenylethyl)-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide

0ME

0ME
Name:	(3S)-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide
Formula:	C20 H22 N2 O2
SMILES:	O=C(NCC2c3c(Oc1c2cccc1)cccc3)C4CCCNC4
InChi:	InChI=1S/C20H22N2O2/c23-20(14-6-5-11-21-12-14)22-13-17-15-7-1-3-9-18(15)24-19-10-4-2-8-16(17)19/h1-4,7-10,14,17,21H,5-6,11-13H2,(H,22,23)/t14-/m0/s1
Definition date:	2012-08-16
Last modified:	2013-02-08
Release date:	2013-02-08
Identifier:	(3S)-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide

0MJ

0MJ
Name:	(3S,5R)-5-{[(4-methylphenyl)sulfonyl]amino}-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide
Formula:	C27 H29 N3 O4 S
SMILES:	O=S(=O)(c1ccc(cc1)C)NC5CC(C(=O)NCC3c4c(Oc2c3cccc2)cccc4)CNC5
InChi:	InChI=1S/C27H29N3O4S/c1-18-10-12-21(13-11-18)35(32,33)30-20-14-19(15-28-16-20)27(31)29-17-24-22-6-2-4-8-25(22)34-26-9-5-3-7-23(24)26/h2-13,19-20,24,28,30H,14-17H2,1H3,(H,29,31)/t19-,20+/m0/s1
Definition date:	2012-08-16
Last modified:	2013-02-08
Release date:	2013-02-08
Identifier:	(3S,5R)-5-{[(4-methylphenyl)sulfonyl]amino}-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide

0N0

0N0
Name:	(3S,5R)-N-{[9-(4-methoxybutyl)-9H-xanthen-9-yl]methyl}-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide
Formula:	C32 H39 N3 O5 S
SMILES:	O=S(=O)(c1ccc(cc1)C)NC5CC(C(=O)NCC3(c4c(Oc2c3cccc2)cccc4)CCCCOC)CNC5
InChi:	InChI=1S/C32H39N3O5S/c1-23-13-15-26(16-14-23)41(37,38)35-25-19-24(20-33-21-25)31(36)34-22-32(17-7-8-18-39-2)27-9-3-5-11-29(27)40-30-12-6-4-10-28(30)32/h3-6,9-16,24-25,33,35H,7-8,17-22H2,1-2H3,(H,34,36)/t24-,25+/m0/s1
Definition date:	2012-08-16
Last modified:	2013-02-08
Release date:	2013-02-08
Identifier:	(3S,5R)-N-{[9-(4-methoxybutyl)-9H-xanthen-9-yl]methyl}-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide

0WT

0WT
Name:	(1R,5S,6s)-3-[5-chloro-6-ethyl-2-(pyrimidin-5-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine
Formula:	C17 H18 Cl N7 O
SMILES:	Clc3c2c(nc(Oc1cncnc1)nc2nc3CC)N5CC4C(N)C4C5
InChi:	InChI=1S/C17H18ClN7O/c1-2-11-13(18)12-15(22-11)23-17(26-8-3-20-7-21-4-8)24-16(12)25-5-9-10(6-25)14(9)19/h3-4,7,9-10,14H,2,5-6,19H2,1H3,(H,22,23,24)/t9-,10+,14+
Definition date:	2012-08-03
Last modified:	2013-02-08
Release date:	2013-02-08
Identifier:	(1R,5S,6s)-3-[5-chloro-6-ethyl-2-(pyrimidin-5-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine

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