Chemie Search results for query - 日本蛋白质结构数据库

English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

PDB Info pages Status search Chemie search: 44311 results BIRD

PJ8

PJ8
Name:	heptadecane
Formula:	C17 H36
SMILES:	CCCCCCCCCCCCCCCCC
InChi:	InChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3
Definition date:	2020-04-20
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	heptadecane

WFV

WFV
Name:	(1S,2R,3aR,4S,6aR)-4-[(2-amino-3,5-difluoroquinolin-7-yl)methyl]-2-(4-amino-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydropentalene-1,6a(1H)-diol
Formula:	C24 H23 F3 N6 O2
SMILES:	n1cnc2c(c1N)c(cn2C3CC4C(CCC4(C3O)O)Cc5cc6c(c(c5)F)cc(c(n6)N)F)F
InChi:	InChI=1S/C24H23F3N6O2/c25-14-4-10(5-17-12(14)6-15(26)21(28)32-17)3-11-1-2-24(35)13(11)7-18(20(24)34)33-8-16(27)19-22(29)30-9-31-23(19)33/h4-6,8-9,11,13,18,20,34-35H,1-3,7H2,(H2,28,32)(H2,29,30,31)/t11-,13+,18+,20-,24+/m0/s1
Definition date:	2020-10-26
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	(1S,2R,3aR,4S,6aR)-4-[(2-amino-3,5-difluoroquinolin-7-yl)methyl]-2-(4-amino-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydropentalene-1,6a(1H)-diol

YFG

YFG
Name:	7-(cyclopentylamino)-5-fluoro-2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}quinazolin-4(3H)-one
Formula:	C20 H26 F N3 O2 S
SMILES:	C1CC(CCC1SCC3=Nc2cc(cc(c2C(N3)=O)F)NC4CCCC4)O
InChi:	InChI=1S/C20H26FN3O2S/c21-16-9-13(22-12-3-1-2-4-12)10-17-19(16)20(26)24-18(23-17)11-27-15-7-5-14(25)6-8-15/h9-10,12,14-15,22,25H,1-8,11H2,(H,23,24,26)/t14-,15-
Definition date:	2021-02-24
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	7-(cyclopentylamino)-5-fluoro-2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}quinazolin-4(3H)-one

TNW

TNW
Name:	7-chloranyl-4-(dimethylamino)-1-(3-methylphenyl)quinazolin-2-one
Formula:	C17 H16 Cl N3 O
SMILES:	CN(C)C1=NC(=O)N(c2cccc(C)c2)c3cc(Cl)ccc13
InChi:	InChI=1S/C17H16ClN3O/c1-11-5-4-6-13(9-11)21-15-10-12(18)7-8-14(15)16(20(2)3)19-17(21)22/h4-10H,1-3H3
Definition date:	2021-01-12
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	7-chloranyl-4-(dimethylamino)-1-(3-methylphenyl)quinazolin-2-one

TO5

TO5
Name:	7-chloranyl-4-(dimethylamino)-1-pyridin-3-yl-quinazolin-2-one
Formula:	C15 H13 Cl N4 O
SMILES:	CN(C)C1=NC(=O)N(c2cccnc2)c3cc(Cl)ccc13
InChi:	InChI=1S/C15H13ClN4O/c1-19(2)14-12-6-5-10(16)8-13(12)20(15(21)18-14)11-4-3-7-17-9-11/h3-9H,1-2H3
Definition date:	2021-01-12
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	7-chloranyl-4-(dimethylamino)-1-pyridin-3-yl-quinazolin-2-one

TO8

TO8
Name:	7-chloranyl-4-(dimethylamino)-1~{H}-quinazolin-2-one
Formula:	C10 H10 Cl N3 O
SMILES:	CN(C)C1=NC(=O)Nc2cc(Cl)ccc12
InChi:	InChI=1S/C10H10ClN3O/c1-14(2)9-7-4-3-6(11)5-8(7)12-10(15)13-9/h3-5H,1-2H3,(H,12,13,15)
Definition date:	2021-01-12
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	7-chloranyl-4-(dimethylamino)-1~{H}-quinazolin-2-one

TOW

TOW
Name:	7-chloranyl-4-(dimethylamino)-1-(2-hydroxyethyl)quinazolin-2-one
Formula:	C12 H14 Cl N3 O2
SMILES:	CN(C)C1=NC(=O)N(CCO)c2cc(Cl)ccc12
InChi:	InChI=1S/C12H14ClN3O2/c1-15(2)11-9-4-3-8(13)7-10(9)16(5-6-17)12(18)14-11/h3-4,7,17H,5-6H2,1-2H3
Definition date:	2021-01-12
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	7-chloranyl-4-(dimethylamino)-1-(2-hydroxyethyl)quinazolin-2-one

XRM

XRM
Name:	7-(cyclopentylamino)-5-fluoro-2-{[(piperidin-4-yl)sulfanyl]methyl}quinazolin-4(3H)-one
Formula:	C19 H25 F N4 O S
SMILES:	c23c(N=C(CSC1CCNCC1)NC2=O)cc(cc3F)NC4CCCC4
InChi:	InChI=1S/C19H25FN4OS/c20-15-9-13(22-12-3-1-2-4-12)10-16-18(15)19(25)24-17(23-16)11-26-14-5-7-21-8-6-14/h9-10,12,14,21-22H,1-8,11H2,(H,23,24,25)
Definition date:	2021-01-07
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	7-(cyclopentylamino)-5-fluoro-2-{[(piperidin-4-yl)sulfanyl]methyl}quinazolin-4(3H)-one

XRV

XRV
Name:	7-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
Formula:	C15 H12 F N7
SMILES:	c1(ccc(cc1)n2cc(cn2)Cc3cc(nc4c3nnn4)N)F
InChi:	InChI=1S/C15H12FN7/c16-11-1-3-12(4-2-11)23-8-9(7-18-23)5-10-6-13(17)19-15-14(10)20-22-21-15/h1-4,6-8H,5H2,(H3,17,19,20,21,22)
Definition date:	2021-01-08
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	7-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine

XS1

XS1
Name:	7-[(3R,4S,6S,10R)-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.1~3,6~.1~11,14~]docosa-1(20),11(21),12,16,18-pentaen-10-yl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
Formula:	C30 H32 N8 O
SMILES:	c67C(c1cc(nc2c1nnn2)N)CCNC3CC(C(C3)Cc4ccccc4)Oc5cccc(c5)Cn(c6)nc7
InChi:	InChI=1S/C30H32N8O/c31-28-15-26(29-30(34-28)36-37-35-29)25-9-10-32-23-13-21(11-19-5-2-1-3-6-19)27(14-23)39-24-8-4-7-20(12-24)17-38-18-22(25)16-33-38/h1-8,12,15-16,18,21,23,25,27,32H,9-11,13-14,17H2,(H3,31,34,35,36,37)/t21-,23-,25-,27+/m0/s1
Definition date:	2021-01-08
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	7-[(3R,4S,6S,10R)-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.1~3,6~.1~11,14~]docosa-1(20),11(21),12,16,18-pentaen-10-yl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine

Y5Y

Y5Y
Name:	cyclopropyl[(3S)-3-{[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]amino}pyrrolidin-1-yl]methanone
Formula:	C20 H24 N8 O
SMILES:	CCn4c(nc1c4ncnc1NC3CCN(C(C2CC2)=O)C3)c5cnc(nc5)C
InChi:	InChI=1S/C20H24N8O/c1-3-28-18(14-8-21-12(2)22-9-14)26-16-17(23-11-24-19(16)28)25-15-6-7-27(10-15)20(29)13-4-5-13/h8-9,11,13,15H,3-7,10H2,1-2H3,(H,23,24,25)/t15-/m0/s1
Definition date:	2021-02-05
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	cyclopropyl[(3S)-3-{[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]amino}pyrrolidin-1-yl]methanone

YXM

YXM
Name:	N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-(triphenyl-lambda~5~-phosphanyl)pentanamide
Formula:	C32 H35 N2 O5 P
SMILES:	[O-][N+](=O)c1ccc(cc1)C(O)C(CO)NC(=O)CCCCP(c1ccccc1)(c1ccccc1)c1ccccc1
InChi:	InChI=1S/C32H35N2O5P/c35-24-30(32(37)25-19-21-26(22-20-25)34(38)39)33-31(36)18-10-11-23-40(27-12-4-1-5-13-27,28-14-6-2-7-15-28)29-16-8-3-9-17-29/h1-9,12-17,19-22,30,32,35,37,40H,10-11,18,23-24H2,(H,33,36)/t30-,32-/m1/s1
Definition date:	2021-04-05
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-(triphenyl-lambda~5~-phosphanyl)pentanamide

XSD

XSD
Name:	7-({1-[(3-phenoxyphenyl)methyl]-1H-pyrazol-4-yl}methyl)-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
Formula:	C22 H19 N7 O
SMILES:	c1(cc(ccc1)Cn4ncc(Cc2cc(N)nc3c2nnn3)c4)Oc5ccccc5
InChi:	InChI=1S/C22H19N7O/c23-20-11-17(21-22(25-20)27-28-26-21)9-16-12-24-29(14-16)13-15-5-4-8-19(10-15)30-18-6-2-1-3-7-18/h1-8,10-12,14H,9,13H2,(H3,23,25,26,27,28)
Definition date:	2021-01-08
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	7-({1-[(3-phenoxyphenyl)methyl]-1H-pyrazol-4-yl}methyl)-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine

XSG

XSG
Name:	7-[(1R)-3-{[(1R)-2,3-dihydro-1H-inden-1-yl]amino}-1-phenylpropyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
Formula:	C23 H24 N6
SMILES:	C(NC2c1ccccc1CC2)CC(c3c4c(nc(N)c3)nnn4)c5ccccc5
InChi:	InChI=1S/C23H24N6/c24-21-14-19(22-23(26-21)28-29-27-22)17(15-6-2-1-3-7-15)12-13-25-20-11-10-16-8-4-5-9-18(16)20/h1-9,14,17,20,25H,10-13H2,(H3,24,26,27,28,29)/t17-,20-/m1/s1
Definition date:	2021-01-08
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	7-[(1R)-3-{[(1R)-2,3-dihydro-1H-inden-1-yl]amino}-1-phenylpropyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine

U4P

U4P
Name:	5'-deoxyuridine
Formula:	C9 H12 N2 O5
SMILES:	O=C1NC(=O)C=CN1C2C(C(C(O2)C)O)O
InChi:	InChI=1S/C9H12N2O5/c1-4-6(13)7(14)8(16-4)11-3-2-5(12)10-9(11)15/h2-4,6-8,13-14H,1H3,(H,10,12,15)/t4-,6-,7-,8-/m1/s1
Definition date:	2020-04-16
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	5'-deoxyuridine

TQB

TQB
Name:	7-chloranyl-4-(dimethylamino)-1-phenyl-quinazolin-2-one
Formula:	C16 H14 Cl N3 O
SMILES:	CN(C)C1=NC(=O)N(c2ccccc2)c3cc(Cl)ccc13
InChi:	InChI=1S/C16H14ClN3O/c1-19(2)15-13-9-8-11(17)10-14(13)20(16(21)18-15)12-6-4-3-5-7-12/h3-10H,1-2H3
Definition date:	2021-01-12
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	7-chloranyl-4-(dimethylamino)-1-phenyl-quinazolin-2-one

TQE

TQE
Name:	4-(dimethylamino)-6-ethoxy-1~{H}-1,3,5-triazin-2-one
Formula:	C7 H12 N4 O2
SMILES:	CCOC1=NC(=NC(=O)N1)N(C)C
InChi:	InChI=1S/C7H12N4O2/c1-4-13-7-9-5(11(2)3)8-6(12)10-7/h4H2,1-3H3,(H,8,9,10,12)
Definition date:	2021-01-12
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	4-(dimethylamino)-6-ethoxy-1~{H}-1,3,5-triazin-2-one

U7S

U7S
Name:	2-{[3-({[4-bromo-5-(1-fluoroethenyl)-3-methylthiophen-2-yl]methyl}amino)propyl]amino}quinolin-4(1H)-one
Formula:	C20 H21 Br F N3 O S
SMILES:	c3(c(Br)c(c(CNCCCNC=1Nc2c(C(C=1)=O)cccc2)s3)C)C(=C)F
InChi:	InChI=1S/C20H21BrFN3OS/c1-12-17(27-20(13(2)22)19(12)21)11-23-8-5-9-24-18-10-16(26)14-6-3-4-7-15(14)25-18/h3-4,6-7,10,23H,2,5,8-9,11H2,1H3,(H2,24,25,26)
Definition date:	2020-04-30
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	2-{[3-({[4-bromo-5-(1-fluoroethenyl)-3-methylthiophen-2-yl]methyl}amino)propyl]amino}quinolin-4(1H)-one

VLA

VLA
Name:	N-(4-{[(2,4-diamino-7,8-dihydropyrido[3,2-d]pyrimidin-6-yl)methyl]amino}benzene-1-carbonyl)-L-glutamic acid
Formula:	C20 H23 N7 O5
SMILES:	C(=O)(c3ccc(NCC=2CCc1c(c(nc(N)n1)N)N=2)cc3)NC(CCC(O)=O)C(=O)O
InChi:	InChI=1S/C20H23N7O5/c21-17-16-13(26-20(22)27-17)6-5-12(24-16)9-23-11-3-1-10(2-4-11)18(30)25-14(19(31)32)7-8-15(28)29/h1-4,14,23H,5-9H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,26,27)/t14-/m0/s1
Definition date:	2020-08-27
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	N-(4-{[(2,4-diamino-7,8-dihydropyrido[3,2-d]pyrimidin-6-yl)methyl]amino}benzene-1-carbonyl)-L-glutamic acid

VLD

VLD
Name:	(2S)-2-({4-[({(6R)-2,4-diamino-5-[(1-{(2R,4S,5R)-4-hydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl}methyl)amino]benzoyl}amino)pentanedioic acid (non-preferred name)
Formula:	C30 H38 N9 O13 P
SMILES:	N4(C(=O)NC(C(CN2c3c(nc(nc3CCC2CNc1ccc(C(NC(CCC(=O)O)C(=O)O)=O)cc1)N)N)=C4)=O)C5CC(C(COP(=O)(O)O)O5)O
InChi:	InChI=1S/C30H38N9O13P/c31-25-24-18(35-29(32)36-25)6-5-17(10-33-16-3-1-14(2-4-16)26(43)34-19(28(45)46)7-8-23(41)42)38(24)11-15-12-39(30(47)37-27(15)44)22-9-20(40)21(52-22)13-51-53(48,49)50/h1-4,12,17,19-22,33,40H,5-11,13H2,(H,34,43)(H,41,42)(H,45,46)(H,37,44,47)(H2,48,49,50)(H4,31,32,35,36)/t17-,19+,20+,21-,22-/m1/s1
Definition date:	2020-08-27
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	(2S)-2-({4-[({(6R)-2,4-diamino-5-[(1-{(2R,4S,5R)-4-hydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl}methyl)amino]benzoyl}amino)pentanedioic acid (non-preferred name)

VMV

VMV
Name:	N-[4-({[(6S)-2,4-diamino-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl]methyl}amino)benzene-1-carbonyl]-L-glutamic acid
Formula:	C20 H25 N7 O5
SMILES:	c2(N)nc3CCC(CNc1ccc(C(NC(C(O)=O)CCC(O)=O)=O)cc1)Nc3c(n2)N
InChi:	InChI=1S/C20H25N7O5/c21-17-16-13(26-20(22)27-17)6-5-12(24-16)9-23-11-3-1-10(2-4-11)18(30)25-14(19(31)32)7-8-15(28)29/h1-4,12,14,23-24H,5-9H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,26,27)/t12-,14-/m0/s1
Definition date:	2020-08-28
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	N-[4-({[(6S)-2,4-diamino-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl]methyl}amino)benzene-1-carbonyl]-L-glutamic acid

VNM

VNM
Name:	(2S)-2-({4-[({(6S)-2,4-diamino-5-[(1-{(2R,4S,5R)-4-hydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl}methyl)amino]benzoyl}amino)pentanedioic acid (non-preferred name)
Formula:	C30 H38 N9 O13 P
SMILES:	C1(=O)N(C=C(C(N1)=O)CN2c4c(N)nc(nc4CCC2CNc3ccc(C(NC(C(=O)O)CCC(O)=O)=O)cc3)N)C5CC(O)C(COP(O)(=O)O)O5
InChi:	InChI=1S/C30H38N9O13P/c31-25-24-18(35-29(32)36-25)6-5-17(10-33-16-3-1-14(2-4-16)26(43)34-19(28(45)46)7-8-23(41)42)38(24)11-15-12-39(30(47)37-27(15)44)22-9-20(40)21(52-22)13-51-53(48,49)50/h1-4,12,17,19-22,33,40H,5-11,13H2,(H,34,43)(H,41,42)(H,45,46)(H,37,44,47)(H2,48,49,50)(H4,31,32,35,36)/t17-,19-,20-,21+,22+/m0/s1
Definition date:	2020-08-31
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	(2S)-2-({4-[({(6S)-2,4-diamino-5-[(1-{(2R,4S,5R)-4-hydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl}methyl)amino]benzoyl}amino)pentanedioic acid (non-preferred name)

EZ3

EZ3
Name:	(3R)-3-[(R)-[(2R,6S)-6-methyloxan-2-yl]-oxidanyl-methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
Formula:	C16 H20 O6
SMILES:	C[CH]1CCC[CH](O1)[CH](O)[CH]2Cc3cc(O)cc(O)c3C(=O)O2
InChi:	InChI=1S/C16H20O6/c1-8-3-2-4-12(21-8)15(19)13-6-9-5-10(17)7-11(18)14(9)16(20)22-13/h5,7-8,12-13,15,17-19H,2-4,6H2,1H3/t8-,12+,13+,15+/m0/s1
Definition date:	2020-02-26
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	(3~{R})-3-[(~{R})-[(2~{R},6~{S})-6-methyloxan-2-yl]-oxidanyl-methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one

F9X

F9X
Name:	(2S,3R)-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-oxidanyl-pentanoic acid
Formula:	C13 H21 N2 O8 P
SMILES:	CC[CH](O)[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
InChi:	InChI=1S/C13H21N2O8P/c1-3-10(16)11(13(18)19)15-5-9-8(6-23-24(20,21)22)4-14-7(2)12(9)17/h4,10-11,15-17H,3,5-6H2,1-2H3,(H,18,19)(H2,20,21,22)/t10-,11+/m1/s1
Definition date:	2020-04-22
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	(2~{S},3~{R})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-oxidanyl-pentanoic acid

J41

J41
Name:	5-methyl-2,3-diphenylpyrazolo[1,5-a]pyrimidin-7(4H)-one
Formula:	C19 H15 N3 O
SMILES:	c4cccc(c3c1n(C(C=C(N1)C)=O)nc3c2ccccc2)c4
InChi:	InChI=1S/C19H15N3O/c1-13-12-16(23)22-19(20-13)17(14-8-4-2-5-9-14)18(21-22)15-10-6-3-7-11-15/h2-12,20H,1H3
Definition date:	2018-08-08
Last modified:	2021-04-16
Release date:	2021-04-21
Identifier:	5-methyl-2,3-diphenylpyrazolo[1,5-a]pyrimidin-7(4H)-one

<606 607 608 609 610 611 612613614 615 616 617 618 619 620 621 >

245011

数据于2025-11-19公开中

PDB statistics

PDBj update info

Contact PDBj

numon