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8W0
8W0
Name:propyl (3~{S})-4-[[(6~{R})-6-(aminomethyl)-5,6,7,8-tetrahydroacridin-3-yl]carbonyl]-3-methyl-piperazine-1-carboxylate
Formula:C24 H32 N4 O3
SMILES:CCCOC(=O)N1CCN([CH](C)C1)C(=O)c2ccc3cc4CC[CH](CN)Cc4nc3c2
InChi:InChI=1S/C24H32N4O3/c1-3-10-31-24(30)27-8-9-28(16(2)15-27)23(29)20-7-6-19-12-18-5-4-17(14-25)11-21(18)26-22(19)13-20/h6-7,12-13,16-17H,3-5,8-11,14-15,25H2,1-2H3/t16-,17+/m0/s1
Definition date:2017-10-12
Last modified:2024-09-27
Release date:2018-10-17
Identifier:propyl (3~{S})-4-[[(6~{R})-6-(aminomethyl)-5,6,7,8-tetrahydroacridin-3-yl]carbonyl]-3-methyl-piperazine-1-carboxylate
8WE
8WE
Name:(2~{Z},4~{E})-~{N}-[(~{S})-oxidanyl-[(1~{S},2~{E},5~{S},11~{R},17~{S},19~{R})-3,11,19-trimethyl-7,13-bis(oxidanylidene)-6,21-dioxabicyclo[15.3.1]henicos-2-en-5-yl]methyl]hexa-2,4-dienamide
Formula:C29 H45 N O6
SMILES:CC=CC=CC(=O)N[CH](O)[CH]1CC(=C[CH]2C[CH](C)C[CH](CCCC(=O)C[CH](C)CCCC(=O)O1)O2)C
InChi:InChI=1S/C29H45NO6/c1-5-6-7-13-27(32)30-29(34)26-19-22(4)18-25-17-21(3)16-24(35-25)12-9-11-23(31)15-20(2)10-8-14-28(33)36-26/h5-7,13,18,20-21,24-26,29,34H,8-12,14-17,19H2,1-4H3,(H,30,32)/b6-5+,13-7-,22-18+/t20-,21-,24+,25+,26+,29+/m1/s1
Definition date:2017-03-16
Last modified:2024-09-27
Release date:2017-10-25
Identifier:(2~{Z},4~{E})-~{N}-[(~{S})-oxidanyl-[(1~{S},2~{E},5~{S},11~{R},17~{S},19~{R})-3,11,19-trimethyl-7,13-bis(oxidanylidene)-6,21-dioxabicyclo[15.3.1]henicos-2-en-5-yl]methyl]hexa-2,4-dienamide
8WN
8WN
Name:~{N}-[2-[4-[4-[(1-methyl-4-oxidanylidene-pyrazolo[3,4-d]pyrimidin-5-yl)methyl]-4-oxidanyl-piperidin-1-yl]carbonylphenyl]phenyl]ethanesulfonamide
Formula:C27 H30 N6 O5 S
SMILES:CC[S](=O)(=O)Nc1ccccc1c2ccc(cc2)C(=O)N3CCC(O)(CC3)CN4C=Nc5n(C)ncc5C4=O
InChi:InChI=1S/C27H30N6O5S/c1-3-39(37,38)30-23-7-5-4-6-21(23)19-8-10-20(11-9-19)25(34)32-14-12-27(36,13-15-32)17-33-18-28-24-22(26(33)35)16-29-31(24)2/h4-11,16,18,30,36H,3,12-15,17H2,1-2H3
Definition date:2017-03-17
Last modified:2024-09-27
Release date:2017-10-18
Identifier:~{N}-[2-[4-[4-[(1-methyl-4-oxidanylidene-pyrazolo[3,4-d]pyrimidin-5-yl)methyl]-4-oxidanyl-piperidin-1-yl]carbonylphenyl]phenyl]ethanesulfonamide
8WY
8WY
Name:5,5-dihydroxy-L-norleucine
Formula:C6 H13 N O4
SMILES:O=C(O)C(N)CCC(O)(O)C
InChi:InChI=1S/C6H13NO4/c1-6(10,11)3-2-4(7)5(8)9/h4,10-11H,2-3,7H2,1H3,(H,8,9)/t4-/m0/s1
Definition date:2017-03-15
Last modified:2024-09-27
Release date:2017-04-19
Identifier:5,5-dihydroxy-L-norleucine
8X8
8X8
Name:~{tert}-butyl ~{N}-[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]carbamate
Formula:C20 H29 N3 O5
SMILES:CC(C)(C)OC(=O)N[CH](C[CH]1CCNC1=O)[CH](O)C(=O)NCc2ccccc2
InChi:InChI=1S/C20H29N3O5/c1-20(2,3)28-19(27)23-15(11-14-9-10-21-17(14)25)16(24)18(26)22-12-13-7-5-4-6-8-13/h4-8,14-16,24H,9-12H2,1-3H3,(H,21,25)(H,22,26)(H,23,27)/t14-,15-,16+/m0/s1
Definition date:2017-03-21
Last modified:2024-09-27
Release date:2018-05-16
Identifier:~{tert}-butyl ~{N}-[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]carbamate
8XO
8XO
Name:2-[E-(E-16-azido-2-oxidanylidene-hexadec-3-enylidene)amino]ethanoic acid
Formula:C18 H30 N4 O3
SMILES:OC(=O)CN=CC(=O)C=CCCCCCCCCCCCCN=[N+]=[N-]
InChi:InChI=1S/C18H30N4O3/c19-22-21-14-12-10-8-6-4-2-1-3-5-7-9-11-13-17(23)15-20-16-18(24)25/h11,13,15H,1-10,12,14,16H2,(H,24,25)/b13-11+,20-15+
Definition date:2017-11-02
Last modified:2024-09-27
Release date:2017-11-22
Identifier:2-[(~{E})-[(~{E})-16-azido-2-oxidanylidene-hexadec-3-enylidene]amino]ethanoic acid
8Y0
8Y0
Name:(E)-N-[(3E)-2-oxo-16-(8-{6-[(trifluoroacetyl)amino]hexanoyl}-8,9-dihydro-1H-dibenzo[b,f][1,2,3]triazolo[4,5-d]azocin-1-yl)hexadec-3-en-1-ylidene]glycine
Formula:C41 H51 F3 N6 O5
SMILES:OC(=O)CN=CC(=O)C=CCCCCCCCCCCCCn1nnc2c3ccccc3N(Cc4ccccc4c12)C(=O)CCCCCNC(=O)C(F)(F)F
InChi:InChI=1S/C41H51F3N6O5/c42-41(43,44)40(55)46-26-18-11-13-25-36(52)49-30-31-20-14-15-22-33(31)39-38(34-23-16-17-24-35(34)49)47-48-50(39)27-19-10-8-6-4-2-1-3-5-7-9-12-21-32(51)28-45-29-37(53)54/h12,14-17,20-24,28H,1-11,13,18-19,25-27,29-30H2,(H,46,55)(H,53,54)/b21-12+,45-28+
Definition date:2017-11-06
Last modified:2024-09-27
Release date:2017-11-22
8YA
8YA
Name:3-amino-1-{4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one
Formula:C23 H23 Cl F N7 O
SMILES:c4cc(C)c(c1c(Cl)cc2c(ncnc2c1F)N3CCN(C(CCN)=O)CC3)c5cnnc45
InChi:InChI=1S/C23H23ClFN7O/c1-13-2-3-17-15(11-29-30-17)19(13)20-16(24)10-14-22(21(20)25)27-12-28-23(14)32-8-6-31(7-9-32)18(33)4-5-26/h2-3,10-12H,4-9,26H2,1H3,(H,29,30)
Synonyms:KRAS(G12C) inhibitor, aziridine form, bound form
Definition date:2017-03-20
Last modified:2024-09-27
Release date:2017-06-28
Identifier:3-amino-1-{4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one
8YC
8YC
Name:(2S,5R)-1-[2-[[1-(hydroxymethyl)cyclopentyl]amino]ethanoyl]pyrrolidine-2,5-dicarbonitrile
Formula:C14 H20 N4 O2
SMILES:OCC1(CCCC1)NCC(=O)N2[CH](CC[CH]2C#N)C#N
InChi:InChI=1S/C14H20N4O2/c15-7-11-3-4-12(8-16)18(11)13(20)9-17-14(10-19)5-1-2-6-14/h11-12,17,19H,1-6,9-10H2/t11-,12+
Definition date:2017-11-08
Last modified:2024-09-27
Release date:2018-02-21
Identifier:(2~{S},5~{R})-1-[2-[[1-(hydroxymethyl)cyclopentyl]amino]ethanoyl]pyrrolidine-2,5-dicarbonitrile
8YD
8YD
Name:1-{4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one
Formula:C23 H22 Cl F N6 O
SMILES:c4c5c(c(c2c(Cl)cc3c(N1CCN(C(CC)=O)CC1)ncnc3c2F)c(C)c4)cnn5
InChi:InChI=1S/C23H22ClFN6O/c1-3-18(32)30-6-8-31(9-7-30)23-14-10-16(24)20(21(25)22(14)26-12-27-23)19-13(2)4-5-17-15(19)11-28-29-17/h4-5,10-12H,3,6-9H2,1-2H3,(H,28,29)
Synonyms:KRAS(G12C) inhibitor, acrylamide form, bound form
Definition date:2017-03-20
Last modified:2024-09-27
Release date:2017-06-28
Identifier:1-{4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one
192
192
Name:1-AMINOCYCLOBUTANECARBOXLIC ACID
Formula:C5 H9 N O2
SMILES:O=C(O)C1(N)CCC1
InChi:InChI=1S/C5H9NO2/c6-5(4(7)8)2-1-3-5/h1-3,6H2,(H,7,8)
Definition date:2004-11-23
Last modified:2024-09-27
Identifier:1-aminocyclobutanecarboxylic acid
193
193
Name:(2S)-4-(BETA-ALANYLAMINO)-2-AMINOBUTANOIC ACID
Formula:C7 H15 N3 O3
SMILES:O=C(O)C(N)CCNC(=O)CCN
InChi:InChI=1S/C7H15N3O3/c8-3-1-6(11)10-4-2-5(9)7(12)13/h5H,1-4,8-9H2,(H,10,11)(H,12,13)/t5-/m0/s1
Definition date:2004-11-30
Last modified:2024-09-27
Identifier:(2S)-4-(beta-alanylamino)-2-aminobutanoic acid
197
197
Name:4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-FORMYL-BENZOIC ACID
Formula:C32 H33 N3 O6
SMILES:O=Cc1cc(ccc1C(=O)O)CC(NC(=O)C)C(=O)NC4C(=O)N(Cc3ccc(c2ccccc2)cc3)CCCC4
InChi:InChI=1S/C32H33N3O6/c1-21(37)33-29(18-23-12-15-27(32(40)41)26(17-23)20-36)30(38)34-28-9-5-6-16-35(31(28)39)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,28-29H,5-6,9,16,18-19H2,1H3,(H,33,37)(H,34,38)(H,40,41)/t28-,29-/m0/s1
Synonyms:RU82197
Definition date:2003-06-20
Last modified:2024-09-27
Identifier:4-[(2S)-2-(acetylamino)-3-{[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]amino}-3-oxopropyl]-2-formylbenzoic acid
19W
19W
Name:5-(aminooxy)-L-norvaline
Formula:C5 H12 N2 O3
SMILES:O=C(O)C(N)CCCON
InChi:InChI=1S/C5H12N2O3/c6-4(5(8)9)2-1-3-10-7/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
Definition date:2012-11-12
Last modified:2024-09-27
Release date:2013-08-21
Identifier:5-(aminooxy)-L-norvaline
1AC
1AC
Name:1-AMINOCYCLOPROPANECARBOXYLIC ACID
Formula:C4 H7 N O2
SMILES:O=C(O)C1(N)CC1
InChi:InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)
Definition date:2002-11-27
Last modified:2024-09-27
Identifier:1-aminocyclopropanecarboxylic acid
1AD
1AD
Name:(1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1-YLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE
Formula:C15 H25 N3 O
SMILES:O=C(N1C(C#CC)CCC1CN)C(N)C2CCCC2
InChi:InChI=1S/C15H25N3O/c1-2-5-12-8-9-13(10-16)18(12)15(19)14(17)11-6-3-4-7-11/h11-14H,3-4,6-10,16-17H2,1H3/t12-,13-,14-/m0/s1
Definition date:2006-05-05
Last modified:2024-09-27
Identifier:(1S)-2-[(2S,5R)-2-(aminomethyl)-5-prop-1-yn-1-ylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethanamine
1BH
1BH
Name:N-BENZYLOXYCARBONYL-ALA-PRO-3-AMINO-4-PHENYL-BUTAN-2-OL
Formula:C26 H33 N3 O5
SMILES:O=C(NC(Cc1ccccc1)C(O)C)C3N(C(=O)C(NC(=O)OCc2ccccc2)C)CCC3
InChi:InChI=1S/C26H33N3O5/c1-18(27-26(33)34-17-21-12-7-4-8-13-21)25(32)29-15-9-14-23(29)24(31)28-22(19(2)30)16-20-10-5-3-6-11-20/h3-8,10-13,18-19,22-23,30H,9,14-17H2,1-2H3,(H,27,33)(H,28,31)/t18-,19+,22-,23-/m0/s1
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:N-[(benzyloxy)carbonyl]-L-alanyl-N-[(1S,2R)-1-benzyl-2-hydroxypropyl]-L-prolinamide
1BO
1BO
Name:1-BUTANOL
Formula:C4 H10 O
SMILES:OCCCC
InChi:InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
Synonyms:BUTAN-1-OL
Definition date:2000-11-07
Last modified:2024-09-27
Identifier:butan-1-ol
1C3
1C3
Name:1-(3,4,5-trimethoxybenzyl)-L-proline
Formula:C15 H21 N O5
SMILES:O=C(O)C2N(Cc1cc(OC)c(OC)c(OC)c1)CCC2
InChi:InChI=1S/C15H21NO5/c1-19-12-7-10(8-13(20-2)14(12)21-3)9-16-6-4-5-11(16)15(17)18/h7-8,11H,4-6,9H2,1-3H3,(H,17,18)/t11-/m0/s1
Definition date:2012-11-30
Last modified:2024-09-27
Release date:2013-04-03
Identifier:1-(3,4,5-trimethoxybenzyl)-L-proline
1C9
1C9
Name:(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}-4-(piperidin-1-yl)but-2-enamide
Formula:C24 H25 Cl F N5 O2
SMILES:Fc1ccc(cc1Cl)Nc4ncnc2c4cc(c(OC)c2)NC(=O)/C=C/CN3CCCCC3
InChi:InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+
Synonyms:Dacomitinib
Definition date:2012-12-03
Last modified:2024-09-27
Release date:2013-01-11
Identifier:(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}-4-(piperidin-1-yl)but-2-enamide
1E3
1E3
Name:(2S)-2,9-diaminononanoic acid
Formula:C9 H20 N2 O2
SMILES:O=C(O)C(N)CCCCCCCN
InChi:InChI=1S/C9H20N2O2/c10-7-5-3-1-2-4-6-8(11)9(12)13/h8H,1-7,10-11H2,(H,12,13)/t8-/m0/s1
Definition date:2012-12-18
Last modified:2024-09-27
Release date:2013-03-06
Identifier:(2S)-2,9-diaminononanoic acid
1E8
1E8
Name:1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one
Formula:C25 H24 N6 O2
SMILES:n1c(c2c(nc1)n(nc2c3ccc(cc3)Oc4ccccc4)C5CCCN(C5)C(=O)C=C)N
InChi:InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
Synonyms:Imbruvica
Definition date:2012-12-18
Last modified:2024-09-27
Release date:2014-04-16
Identifier:1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one
1F7
1F7
Name:S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (3R)-3-hydroxytetradecanethioate
Formula:C25 H49 N2 O9 P S
SMILES:O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CC(O)CCCCCCCCCCC
InChi:InChI=1S/C25H49N2O9PS/c1-4-5-6-7-8-9-10-11-12-13-20(28)18-22(30)38-17-16-26-21(29)14-15-27-24(32)23(31)25(2,3)19-36-37(33,34)35/h20,23,28,31H,4-19H2,1-3H3,(H,26,29)(H,27,32)(H2,33,34,35)/t20-,23-/m1/s1
Definition date:2013-01-14
Last modified:2024-09-27
Release date:2013-11-13
Identifier:S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (3R)-3-hydroxytetradecanethioate
1F8
1F8
Name:2-methyl-N-(2-sulfanylethyl)-1-benzofuran-3-carboxamide
Formula:C12 H13 N O2 S
SMILES:O=C(c1c2ccccc2oc1C)NCCS
InChi:InChI=1S/C12H13NO2S/c1-8-11(12(14)13-6-7-16)9-4-2-3-5-10(9)15-8/h2-5,16H,6-7H2,1H3,(H,13,14)
Definition date:2010-09-08
Last modified:2024-09-27
Identifier:2-methyl-N-(2-sulfanylethyl)-1-benzofuran-3-carboxamide
1FM
1FM
Name:(3S,5Z,8S,9S,11E)-8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione
Formula:C19 H22 O7
SMILES:O=C1OC(CC=CC(=O)C(O)C(O)CC=Cc2cc(OC)cc(O)c12)C
InChi:InChI=1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3-/t11-,15-,18+/m0/s1
Synonyms:(5Z)-7-Oxozeaenol
Definition date:2013-01-16
Last modified:2024-09-27
Release date:2013-01-18
Identifier:(3S,5Z,8S,9S,11E)-8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione

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